(4-bromophenyl)methyl 2-(2-chlorothiophen-3-yl)acetate

C13H10BrClO2S — CID 177003197

IUPAC(4-bromophenyl)methyl 2-(2-chlorothiophen-3-yl)acetate
SMILESO=C(Cc1ccsc1Cl)OCc1ccc(Br)cc1
InChIInChI=1S/C13H10BrClO2S/c14-11-3-1-9(2-4-11)8-17-12(16)7-10-5-6-18-13(10)15/h1-6H,7-8H2
InChIKeyQTNBHSXVPJXEJY-UHFFFAOYSA-N
MW345.65 g/mol
LogP4.45
Rot. Bonds4

About (4-bromophenyl)methyl 2-(2-chlorothiophen-3-yl)acetate

(4-bromophenyl)methyl 2-(2-chlorothiophen-3-yl)acetate (PubChem CID 177003197) has the molecular formula C13H10BrClO2S and a molecular weight of 345.65 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-(2-chlorothiophen-3-yl)acetate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-(2-chlorothiophen-3-yl)acetate
PubChem CID177003197
Molecular FormulaC13H10BrClO2S
Molecular Weight345.65 g/mol
Exact Mass343.93
IUPAC Name(4-bromophenyl)methyl 2-(2-chlorothiophen-3-yl)acetate
SMILESO=C(Cc1ccsc1Cl)OCc1ccc(Br)cc1
InChIInChI=1S/C13H10BrClO2S/c14-11-3-1-9(2-4-11)8-17-12(16)7-10-5-6-18-13(10)15/h1-6H,7-8H2
InChIKeyQTNBHSXVPJXEJY-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.65
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
(4-bromophenyl)methyl hydrogen carbonate
CID 21123816
(4-bromophenyl)methyl 2-(3-chloroanilino)acetate
CID 82824756
(4-hydroxyphenyl)methyl 2-(4-hydroxyphenyl)acetate
CID 141285444
(4-bromophenyl)methyl 3-(cyclopropylamino)propanoate
CID 82823491
(4-bromophenyl)methyl 6-chloropyridine-2-carboxylate
CID 78990394
(4-chlorophenyl)methyl 2-(4-aminophenyl)acetate
CID 61323404
2-(2-chlorothiophen-3-yl)-1-cyclohexylethanone
CID 164651092
(4-bromophenyl)methyl 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 1218601
(4-bromophenyl)methyl 2-aminopropanoate
CID 79016894
(4-bromophenyl)methyl 2-amino-2-ethylbutanoate
CID 82823398
(4-bromophenyl)methyl 2,4-dichlorobenzoate
CID 1218346

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-(2-chlorothiophen-3-yl)acetate?
The IUPAC name of (4-bromophenyl)methyl 2-(2-chlorothiophen-3-yl)acetate (CID 177003197) is (4-bromophenyl)methyl 2-(2-chlorothiophen-3-yl)acetate.
What is the SMILES notation for (4-bromophenyl)methyl 2-(2-chlorothiophen-3-yl)acetate?
The canonical SMILES for (4-bromophenyl)methyl 2-(2-chlorothiophen-3-yl)acetate is O=C(Cc1ccsc1Cl)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 2-(2-chlorothiophen-3-yl)acetate?
The InChIKey is QTNBHSXVPJXEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClO2S/c14-11-3-1-9(2-4-11)8-17-12(16)7-10-5-6-18-13(10)15/h1-6H,7-8H2.
What are the key properties of (4-bromophenyl)methyl 2-(2-chlorothiophen-3-yl)acetate?
(4-bromophenyl)methyl 2-(2-chlorothiophen-3-yl)acetate has a molecular weight of 345.65 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-(2-chlorothiophen-3-yl)acetate is sourced from PubChem (CID 177003197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).